A scheme for computing charge-transfer matrix elements with the linear
combination of fragment molecular orbitals and the 'nonempirically tuned
range-separated' density functional is presented. It takes account of the
self-consistent orbital relaxation induced by environmental Coulomb field and
the exchange interaction in fragment pairs at low computational scaling along
the system size. The accuracy was confirmed numerically on benchmark systems of
imidazole and furane homo-dimer cations. Applications to hole transfers in DNA
nucleobase pairs and in a Ï-stack adenine octomer highlight the effects of
orbital relaxation.Comment: 10 pages, 8 figure